1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid

C7H10F3N5O4S — CID 114806463

IUPAC1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNS(=O)(=O)NCC(F)(F)F)nn1
InChIInChI=1S/C7H10F3N5O4S/c8-7(9,10)4-12-20(18,19)11-1-2-15-3-5(6(16)17)13-14-15/h3,11-12H,1-2,4H2,(H,16,17)
InChIKeyIDELXMGNDKJSCZ-UHFFFAOYSA-N
MW317.25 g/mol
LogP-1.04
Rot. Bonds7

About 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid

1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 114806463) has the molecular formula C7H10F3N5O4S and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid
PubChem CID114806463
Molecular FormulaC7H10F3N5O4S
Molecular Weight317.25 g/mol
Exact Mass317.04
IUPAC Name1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNS(=O)(=O)NCC(F)(F)F)nn1
InChIInChI=1S/C7H10F3N5O4S/c8-7(9,10)4-12-20(18,19)11-1-2-15-3-5(6(16)17)13-14-15/h3,11-12H,1-2,4H2,(H,16,17)
InChIKeyIDELXMGNDKJSCZ-UHFFFAOYSA-N
XLogP-1.04
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid
CID 122180392
1-(pyrrolidin-3-yl)-1H-1,2,3-triazole-4-carboxylic acid hydrochloride
CID 19005967
1-ethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 20750680
1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62061227
1-(2-fluoroethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 79006648
(S)-1-(2-amino-2-carboxyethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 52941386
3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid
CID 52943795
1-(2-(dimethylamino)ethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 29082720
1-(4-aminobutyl)-1H-1,2,3-triazole-4-carboxylic acid hydrochloride
CID 121552255
1-(1,1-difluoro-2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 132314123
1-(2-(dimethylamino)ethyl)-1H-1,2,3-triazole-4-carboxylic acid hydrochloride
CID 146049206
1-Difluoroethyltriazolyl-4-carboxylic acid
CID 62059776

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid (CID 114806463) is 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNS(=O)(=O)NCC(F)(F)F)nn1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is IDELXMGNDKJSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N5O4S/c8-7(9,10)4-12-20(18,19)11-1-2-15-3-5(6(16)17)13-14-15/h3,11-12H,1-2,4H2,(H,16,17).
What are the key properties of 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid?
1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 317.25 g/mol, XLogP of -1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 114806463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).